(3R)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one;(3S)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one

C26H28Br2N2O6 — CID 139200391

IUPAC(3R)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one;(3S)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one
SMILESCCC(=O)CC[C@@]1(O)C(=O)Nc2ccc(Br)cc21.CCC(=O)CC[C@]1(O)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/2C13H14BrNO3/c2*1-2-9(16)5-6-13(18)10-7-8(14)3-4-11(10)15-12(13)17/h2*3-4,7,18H,2,5-6H2,1H3,(H,15,17)/t2*13-/m10/s1
InChIKeyNBZXFOUNRQVFSQ-JACLSRQLSA-N
MW624.33 g/mol
LogP4.70
Rot. Bonds8

About (3R)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one;(3S)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one

(3R)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one;(3S)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one (PubChem CID 139200391) has the molecular formula C26H28Br2N2O6 and a molecular weight of 624.33 g/mol. Its IUPAC name is (3R)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one;(3S)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one.

Molecular Properties

Compound Name(3R)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one;(3S)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one
PubChem CID139200391
Molecular FormulaC26H28Br2N2O6
Molecular Weight624.33 g/mol
Exact Mass622.03
IUPAC Name(3R)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one;(3S)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one
SMILESCCC(=O)CC[C@@]1(O)C(=O)Nc2ccc(Br)cc21.CCC(=O)CC[C@]1(O)C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/2C13H14BrNO3/c2*1-2-9(16)5-6-13(18)10-7-8(14)3-4-11(10)15-12(13)17/h2*3-4,7,18H,2,5-6H2,1H3,(H,15,17)/t2*13-/m10/s1
InChIKeyNBZXFOUNRQVFSQ-JACLSRQLSA-N
XLogP4.70
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.33
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one;(3S)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one?
The IUPAC name of (3R)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one;(3S)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one (CID 139200391) is (3R)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one;(3S)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one.
What is the SMILES notation for (3R)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one;(3S)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one?
The canonical SMILES for (3R)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one;(3S)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one is CCC(=O)CC[C@@]1(O)C(=O)Nc2ccc(Br)cc21.CCC(=O)CC[C@]1(O)C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of (3R)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one;(3S)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one?
The InChIKey is NBZXFOUNRQVFSQ-JACLSRQLSA-N. The full InChI is InChI=1S/2C13H14BrNO3/c2*1-2-9(16)5-6-13(18)10-7-8(14)3-4-11(10)15-12(13)17/h2*3-4,7,18H,2,5-6H2,1H3,(H,15,17)/t2*13-/m10/s1.
What are the key properties of (3R)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one;(3S)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one?
(3R)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one;(3S)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one has a molecular weight of 624.33 g/mol, XLogP of 4.70, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one;(3S)-5-bromo-3-hydroxy-3-(3-oxopentyl)-1H-indol-2-one is sourced from PubChem (CID 139200391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).